GENERAL INFO

Title: 000011815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -496.376459007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5500 -0.0001 0.0005 3.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4842 -74.9968 -62.9967 0.0004 -0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -496.376459006 Eh
Zero-point correction 0.123578 Eh
Thermal correction to Energy 0.131906 Eh
Thermal correction to Enthalpy 0.132850 Eh
Thermal correction to Gibbs Free Energy 0.089951 Eh
Sum of electronic and zero-point Energies -496.252881 Eh
Sum of electronic and thermal Energies -496.244553 Eh
Sum of electronic and thermal Enthalpies -496.243609 Eh
Sum of electronic and thermal Free Energies -496.286508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5500 -0.0001 0.0005 3.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2362 -74.9968 -62.9967 0.0002 -0.0008 0.0001

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